Compound Detail
CHEMBL4751718
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CC(C)[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CF)C[C@H]12)C1CC1
Basic Information
| ChEMBL ID | CHEMBL4751718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSGRHTNIKJQJKJ-XRPRFISDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
409.9
MW (Da)
2.58
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.52
Ki 1 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.03 | 6.03 | 934.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| enterovirus D68 CHEMBL613204 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Ki | = | 934.0 | nM | 6.03 | Binding affinity to 5HT2B (unknown origin) | 33031923 |
| Enterovirus A71 | EC50 | = | 3000.0 | nM | 5.52 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
| enterovirus D68 | EC50 | = | 16000.0 | nM | 4.8 | Antiviral activity against Enterovirus D68 US/KY/14-18953 strain infected in RD ... | 33031923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33031923 | 10.1016/j.bmcl.2020.127599 | Unchecked | 4 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Enterovirus A71 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Vero 76 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | enterovirus D68 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | RD | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine